N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C38H61N5O7 — CID 144871341

IUPACN-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](COC)Cc1ccccc1)OC)N(C)C(=O)CNC(=O)C1NC2CCC1C2
InChIInChI=1S/C38H61N5O7/c1-8-24(2)35(42(4)33(45)22-39-38(47)34-27-16-17-28(20-27)40-34)31(49-6)21-32(44)43-18-12-15-30(43)36(50-7)25(3)37(46)41-29(23-48-5)19-26-13-10-9-11-14-26/h9-11,13-14,24-25,27-31,34-36,40H,8,12,15-23H2,1-7H3,(H,39,47)(H,41,46)/t24?,25?,27?,28?,29-,30?,31?,34?,35?,36?/m0/s1
InChIKeyPAFGDQGUETUGDT-LIOYDGLSSA-N
MW699.93 g/mol
LogP2.54
Rot. Bonds19

About N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 144871341) has the molecular formula C38H61N5O7 and a molecular weight of 699.93 g/mol. Its IUPAC name is N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID144871341
Molecular FormulaC38H61N5O7
Molecular Weight699.93 g/mol
Exact Mass699.46
IUPAC NameN-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](COC)Cc1ccccc1)OC)N(C)C(=O)CNC(=O)C1NC2CCC1C2
InChIInChI=1S/C38H61N5O7/c1-8-24(2)35(42(4)33(45)22-39-38(47)34-27-16-17-28(20-27)40-34)31(49-6)21-32(44)43-18-12-15-30(43)36(50-7)25(3)37(46)41-29(23-48-5)19-26-13-10-9-11-14-26/h9-11,13-14,24-25,27-31,34-36,40H,8,12,15-23H2,1-7H3,(H,39,47)(H,41,46)/t24?,25?,27?,28?,29-,30?,31?,34?,35?,36?/m0/s1
InChIKeyPAFGDQGUETUGDT-LIOYDGLSSA-N
XLogP2.54
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.93
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636847
(1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175008
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833
(1S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118192308
2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144647231
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429035
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-nitroso-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 88950514
methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propan-1-ol
CID 145284962
3-hydroxy-N-[2-[[1-[2-[3-(2-hydroxyethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]azetidine-2-carboxamide
CID 170794542
3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 170356551

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 144871341) is N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@H](COC)Cc1ccccc1)OC)N(C)C(=O)CNC(=O)C1NC2CCC1C2.
What is the InChIKey of N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PAFGDQGUETUGDT-LIOYDGLSSA-N. The full InChI is InChI=1S/C38H61N5O7/c1-8-24(2)35(42(4)33(45)22-39-38(47)34-27-16-17-28(20-27)40-34)31(49-6)21-32(44)43-18-12-15-30(43)36(50-7)25(3)37(46)41-29(23-48-5)19-26-13-10-9-11-14-26/h9-11,13-14,24-25,27-31,34-36,40H,8,12,15-23H2,1-7H3,(H,39,47)(H,41,46)/t24?,25?,27?,28?,29-,30?,31?,34?,35?,36?/m0/s1.
What are the key properties of N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 699.93 g/mol, XLogP of 2.54, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 144871341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).